qs_dispersion_s_dftd3 Module Reference

Functions/Subroutines
subroutine, public	dftd3_functional_supported (pp_type, ref_functional, found)
	Check if a functional is supported by the s-dftd3 library.
subroutine, public	dftd3_param_from_library (c6ab, maxci, r0ab, rcov, r2r4, pp_type, ref_functional, s6, s8, a1, a2, sr6, para_env, error, calc_scaling)
	...

Function/Subroutine Documentation

dftd3_functional_supported()

subroutine, public qs_dispersion_s_dftd3::dftd3_functional_supported	(	integer, intent(in)	pp_type,
		character(len=*), intent(in)	ref_functional,
		logical, intent(out)	found
	)

Check if a functional is supported by the s-dftd3 library.

Parameters

pp_type	...
ref_functional	...
found	...

Definition at line 47 of file qs_dispersion_s_dftd3.F.

dftd3_param_from_library()

subroutine, public qs_dispersion_s_dftd3::dftd3_param_from_library	(	real(kind=dp), dimension(:, :, :, :, :), intent(inout)	c6ab,
		integer, dimension(:), intent(inout)	maxci,
		real(kind=dp), dimension(:, :), intent(inout)	r0ab,
		real(kind=dp), dimension(:), intent(inout)	rcov,
		real(kind=dp), dimension(:), intent(inout)	r2r4,
		integer, intent(in)	pp_type,
		character(len=*), intent(in)	ref_functional,
		real(kind=dp), intent(inout)	s6,
		real(kind=dp), intent(inout)	s8,
		real(kind=dp), intent(inout)	a1,
		real(kind=dp), intent(inout)	a2,
		real(kind=dp), intent(inout)	sr6,
		type(mp_para_env_type), intent(in), pointer	para_env,
		character(len=*), intent(out), optional	error,
		logical, intent(in), optional	calc_scaling
	)

...

Parameters

c6ab	...
maxci	...
r0ab	...
rcov	...
r2r4	...
pp_type	...
ref_functional	...
s6	...
s8	...
a1	...
a2	...
sr6	...
para_env	...
error	...
calc_scaling	...

Definition at line 100 of file qs_dispersion_s_dftd3.F.

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